Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Cruzain–MMTS | Apocruzain | |
|---|---|---|
| Data collection | ||
| Space group | P1211 | P1211 |
| a, b, c (Å) | 32.99, 72.37, 79.71 | 32.83, 72.21, 79.81 |
| α, β, γ (°) | 90, 91.80, 90 | 90, 91.53, 90 |
| Resolution (Å) | 53.57–6.53 (1.21–1.19) | 36.11–6.53 (1.21–1.19) |
| R merge † (%) | 5.09 (5.92) | 2.7 (43.6) |
| Mean I/σ(I) | 6.9 (2.4) | 29.6 (2.5) |
| Completeness (%) | 97.0 (94.5) | 99.6 (97.9) |
| Multiplicity | 4.1 (4.3) | 3.9 (3.3) |
| Refinement | ||
| No. of unique reflections | 115006 (5548) | 115537 (5760) |
| R work‡/R free § (%) | 16.4/17.7 | 16.6/13.7 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.023 | 0.007 |
| Bond angles (°) | 1.36 | 0.93 |
| B factors (Å2) | ||
| Protein | 8.71 | 11.74 |
| Water | 20.16 | 24.31 |
| Other ligands | 19.82 | 12.24 |
| Ramachandran plot | ||
| Most favored regions (%) | 97.62 | 96.71 |
| Additionally allowed regions (%) | 2.38 | 3.06 |
| Outliers (%) | 0.00 | 0.23 |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith measurement and 〈I(hkl)〉 is the mean intensity for that reflection.
‡
R
work = 
, where |F
obs| and |F
calc| are the observed and calculated structure-factor amplitudes, respectively.
§
R free was calculated with 5.0% of the reflections in the test set.